CompChem-Database: details for selected entry

CHEMBL5194487_s0 (2537100)

FormulaC48H54F3N7O9S
MW962.06
InChIKeyCUCLIKLMKDOFAE-IXZJHIADNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms68
Number_Rings6
Number_Bonds127
Rotat_Bonds28
Unbranched_Chain9
Chiral_Centers4
ONatoms16
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations2
XLogP30
XLogP4.45
logP6.4132
PSA242.67
MR247.319
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-356.5262
PM7_Total_Energy_ev-12157.30365
PM7_Electronic_Energy_ev-155733.75241
PM7_Dipole_Debye9.43921
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.042
PM7_LUMO_Energy_ev-1.301
PM7_COSMO_Area_square_ang824.59
PM7_COSMO_Volue_cubic_ang1144.1
PM7_Electron_Affinity_ev1.301
PM7_Ionization_Energy_ev9.042
PM7_Energy_Gap_ev7.741
PM7_Global_Hardness_ev3.8705
PM7_Global_Softness_ev0.258364552383413
PM7_Chemical_Potential_ev-5.1715
PM7_Electronigativity_ev5.1715
PM7_Back_Donation_Energy_ev-0.967625
PM7_Electrophilicity_ev3.4549040498643584
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[[2-[2-[2-[2,2-difluoro-2-[2-[4-[(1~{R})-1-(2-fluorophenyl)-2-(hydroxyamino)-2-oxo-ethyl]phenyl]pyrimidin-5-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)C(c2ccc(cc2)c3ncc(cn3)C(COCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)(F)F)C(=O)NO)F
Canonical_SMILESONC(=O)[C@@H](c1ccccc1F)c1ccc(cc1)c1ncc(cn1)C(COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)(F)F
InChI1/C48H54F3N7O9S/c1-29-41(68-28-55-29)32-11-9-30(10-12-32)22-54-44(61)38-21-35(59)25-58(38)46(63)42(47(2,3)4)56-39(60)26-66-19-17-65-18-20-67-27-48(50,51)34-23-52-43(53-24-34)33-15-13-31(14-16-33)40(45(62)57-64)36-7-5-6-8-37(36)49/h5-16,23-24,28,35,38,40,42,59,64H,17-22,25-27H2,1-4H3,(H,54,61)(H,56,60)(H,57,62)/f/h54,56-57H
InChI_3D1S/C48H54F3N7O9S/c1-29-41(68-28-55-29)32-11-9-30(10-12-32)22-54-44(61)38-21-35(59)25-58(38)46(63)42(47(2,3)4)56-39(60)26-66-19-17-65-18-20-67-27-48(50,51)34-23-52-43(53-24-34)33-15-13-31(14-16-33)40(45(62)57-64)36-7-5-6-8-37(36)49/h5-16,23-24,28,35,38,40,42,59,64H,17-22,25-27H2,1-4H3,(H,54,61)(H,56,60)(H,57,62)/t35-,38+,40-,42-/m1/s1
AuxInfo1/1/N:34,35,36,37,1,2,7,12,8,9,3,4,10,11,5,6,41,42,40,43,30,38,13,14,31,39,44,15,24,18,19,16,17,21,33,20,22,32,28,45,23,46,25,26,29,27,48,47,65,66,67,49,50,53,51,54,55,52,60,58,56,59,57,61,63,62,64,68/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)(23,24)(50,51)(52,53)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;s2;;;;s3d4;s5d6;s8d9;s10d11;d7;d13s14;d12s20;s16;d23;s17;;;;;;;s26s30;s30s31;s24;;;;s18;s28;;s40;;s42;;s19s20s29;s27;s21s44;s35s36s37s46;s13d25;d14s25;d15s24;s27s31s32;s26s38;s28s46;s29;d26;d27;d28;d29;s33;s55;s39s40;s41s42;s43s44;s22;s47;s47;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s53;s54;s55;s60;s61;/rC:8.2498,5.7467,0;9.1173,5.2493,0;-13.3624,-11.7772,0;-14.3871,-10.3772,0;2.6023,2.5026,0;3.4654,.9976,0;7.3823,5.2492,0;-12.5512,-11.1835,0;-13.576,-9.7835,0;3.4742,3.0027,0;4.3374,1.4977,0;9.1174,4.2441,0;0,1.0051,0;.8674,-.4976,0;-16.6215,-12.4681,0;-14.2762,-11.371,0;2.6023,1.5026,0;-12.6539,-10.1836,0;4.3462,2.5028,0;7.3824,4.244,0;;8.2499,3.7363,0;-15.0831,-11.9616,0;-15.0766,-12.9616,0;1.7348,1.0051,0;-10.125,-9.4059,0;-6.282,-8.8388,0;-5.4191,-6.6056,0;5.3668,4.2408,0;-9.3861,-7.6329,0;-7.9071,-6.9672,0;-8.7129,-8.3723,0;-8.8878,-6.7642,0;-14.2645,-13.5452,0;-4.4143,-10.0683,0;-4.0501,-8.7018,0;-5.7808,-9.7042,0;-11.847,-9.593,0;-5.9203,-5.7402,0;-6.9227,-4.0096,0;-6.0573,-3.5084,0;-4.3267,-2.506,0;-3.4613,-2.0048,0;-1.7307,-1.0024,0;5.8643,3.3734,0;-5.4167,-8.3376,0;-.8653,-.5012,0;-4.9155,-9.203,0;.8674,1.5126,0;1.7348,0,0;-16.0278,-13.2748,0;-7.7988,-7.9659,0;-11.04,-9.0024,0;-5.9179,-7.4723,0;4.3668,4.2437,0;-10.017,-10.4001,0;-6.2806,-9.8388,0;-4.4191,-6.6042,0;5.8693,5.1054,0;-8.3546,-5.0974,0;3.8693,5.1112,0;-6.4215,-4.8749,0;-5.192,-3.0072,0;-2.596,-1.5036,0;8.2499,2.7363,0;-1.3665,.3641,0;-.3641,-1.3665,0;-16.0346,-11.653,0;8.2497,6.2467,0;9.5499,5.5,0;-13.3091,-12.2744,0;-14.8449,-10.1761,0;2.1696,2.7532,0;3.4632,.4976,0;6.9496,5.4998,0;-12.0943,-11.3866,0;-13.6314,-9.2865,0;3.4742,3.5027,0;4.7689,1.2451,0;9.5511,3.9954,0;-.4337,1.2538,0;.8674,-.9976,0;-17.1215,-12.4707,0;-9.7917,-7.3406,0;-9.7189,-8.0061,0;-7.4071,-6.9652,0;-7.8571,-6.4697,0;-8.4622,-8.805,0;-9.3454,-6.5625,0;-14.5563,-13.9512,0;-13.9727,-13.1392,0;-13.8585,-13.837,0;-4.847,-10.3189,0;-3.9816,-9.8177,0;-4.1637,-10.501,0;-3.7996,-9.1344,0;-4.3007,-8.2691,0;-3.6175,-8.4512,0;-6.0314,-9.2715,0;-5.5302,-10.1368,0;-6.2135,-9.9548,0;-11.5517,-9.9965,0;-12.1423,-9.1895,0;-5.4876,-5.4896,0;-6.3529,-5.9908,0;-7.3553,-4.2602,0;-7.1733,-3.5769,0;-5.8067,-3.941,0;-6.3079,-3.0757,0;-4.5773,-2.0733,0;-4.0761,-2.9387,0;-3.2107,-2.4375,0;-3.7119,-1.5721,0;-1.9813,-.5697,0;-1.4801,-1.4351,0;6.113,2.9396,0;-4.984,-8.087,0;-11.094,-8.5053,0;-6.4179,-7.473,0;4.1155,3.8114,0;-8.6908,-4.7273,0;3.3693,5.1126,0;
DuplicatesCHEMBL5194487_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194487_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194487_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194487_s0.sdf